Journal ArticleDOI
Effects of confinement on freezing and melting.
Christiane Alba-Simionesco,Benoit Coasne,Gilberte Dosseh,G. Dudziak,Keith E. Gubbins,Ravi Radhakrishnan,Malgorzata Sliwinska-Bartkowiak +6 more
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Both simple and more complex adsorbates that are confined in various environments (slit or cylindrical pores and also disordered porous materials) are considered and how confinement affects the glass transition is addressed.Abstract:
We present a review of experimental, theoretical, and molecular simulation studies of confinement effects on freezing and melting We consider both simple and more complex adsorbates that are confined in various environments (slit or cylindrical pores and also disordered porous materials) The most commonly used molecular simulation, theoretical and experimental methods are first presented We also provide a brief description of the most widely used porous materials The current state of knowledge on the effects of confinement on structure and freezing temperature, and the appearance of new surface-driven and confinement-driven phases are then discussed We also address how confinement affects the glass transitionread more
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Critical behaviour of the Ising ferromagnet confined in quasi-cylindrical pores: A Monte Carlo study
TL;DR: It is shown that close to criticality the axial correlation length decreases exponentially with the distance, which is the signature of the formation of (randomly distributed) alternating domains of different magnetization, which can be directly observed by means of snapshot configurations.
Journal ArticleDOI
Exploring the effect of surface chemistry in carbon nanopores on melting behavior of water
Marc Florent,Konrad Rotnicki,Natalia Przybylska,Malgorzata Sliwinska-Bartkowiak,Teresa J. Bandosz +4 more
TL;DR: In this paper, the trends in the value and shift of a water melting point in nanoporous carbons of distinctive surface chemistry were analyzed, and it was shown that roughness, seen in the values of the contact angle and wetting energy, affects melting point more than the low affinity of hydrophobic surface groups to attract water.
Journal ArticleDOI
Keith E. Gubbins: A retrospective
Journal ArticleDOI
Connectedness percolation of fractal liquids
TL;DR: In this paper, the authors apply connectedness percolation theory to fractal liquids of hard particles, and make use of a Percus-Yevick liquid state theory combined with a geometric connectivity criterion.
Book ChapterDOI
Application of Molecular Dynamics and Calorimetry for Study and Characterization of Polymers
TL;DR: In this article , the authors highlight best practices, significant advances in polymer computational research and application of molecular dynamics simulation, and the role of calorimetry to characterize the polymer.
References
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Journal ArticleDOI
Helical microtubules of graphitic carbon
TL;DR: Iijima et al. as mentioned in this paper reported the preparation of a new type of finite carbon structure consisting of needle-like tubes, which were produced using an arc-discharge evaporation method similar to that used for fullerene synthesis.
Journal ArticleDOI
Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
Journal ArticleDOI
Equation of state calculations by fast computing machines
TL;DR: In this article, a modified Monte Carlo integration over configuration space is used to investigate the properties of a two-dimensional rigid-sphere system with a set of interacting individual molecules, and the results are compared to free volume equations of state and a four-term virial coefficient expansion.
Book
Computer Simulation of Liquids
Michael P. Allen,D. J. Tildesley +1 more
TL;DR: In this paper, the gear predictor -corrector is used to calculate forces and torques in a non-equilibrium molecular dynamics simulation using Monte Carlo methods. But it is not suitable for the gear prediction problem.